Physicochemical properties, indices and descriptors for amino-acid sequences.
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Updated
May 8, 2024 - Python
Physicochemical properties, indices and descriptors for amino-acid sequences.
QSARtuna: QSAR model building with the optuna framework
This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals.
Code for paper
A modular inverse QSAR pipeline
Open Source, machine learning QSAR model with public data or your local data, The model utilises molecular descriptors as the independent variable, bioactivity as the dependent variable, random forest as a mathematical model.
Quantitative structure activity relationship models (QSAR models) using 6 molecular descriptors of 908 chemicals to predict quantitative acute aquatic toxicity (LC50 value) towards the fish Pimephales promelas (fathead minnow).
Training data for "Prediction of clinically relevant drug-induced liver injury from structure using machine learning" (Hammann et al., J Appl Toxicol . 2019 Mar;39(3):412-419)
Research project predicting monomer pair reactivity ratios with QSAR models based on the U-V scheme and quantum chemical descriptors.
C. Tong List of Selected Publications & Abstracts
Exploring QSAR: From Data Collection to Structure-Activity Relationship Analysis
MCDCalc: Calculation of Markov Singular Values Molecular Descriptors Online Tool
Developing a regression-based QSAR (quantitative structure-activity relationships) model to identify compounds that have 3-chymotrypsin-like protease (3CLpro) inhibitory activity.
A one stop destination of open source tools in Computer Aided Drug Design (CADD)
Source code for the paper Cardoso-Silva, J., Papageorgiou, L. G. & Tsoka, S. (2019) Network-based piecewise linear regression for QSAR modelling. http://link.springer.com/10.1007/s10822-019-00228-6
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